(2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid

C32H33F3N4O5S — CID 66870517

IUPAC(2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)NCC(C(=O)O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C32H33F3N4O5S/c1-22-18-24(28-4-2-3-5-29(28)37-22)21-44-26-10-12-27(13-11-26)45(42,43)36-19-30(31(40)41)39-16-14-38(15-17-39)20-23-6-8-25(9-7-23)32(33,34)35/h2-13,18,30,36H,14-17,19-21H2,1H3,(H,40,41)
InChIKeyDZAPAYZIZLKIOF-UHFFFAOYSA-N
MW642.70 g/mol
LogP4.69
Rot. Bonds11

About (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid

(2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 66870517) has the molecular formula C32H33F3N4O5S and a molecular weight of 642.70 g/mol. Its IUPAC name is (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid
PubChem CID66870517
Molecular FormulaC32H33F3N4O5S
Molecular Weight642.70 g/mol
Exact Mass642.21
IUPAC Name(2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid
SMILESCc1cc(COc2ccc(S(=O)(=O)NCC(C(=O)O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)c2ccccc2n1
InChIInChI=1S/C32H33F3N4O5S/c1-22-18-24(28-4-2-3-5-29(28)37-22)21-44-26-10-12-27(13-11-26)45(42,43)36-19-30(31(40)41)39-16-14-38(15-17-39)20-23-6-8-25(9-7-23)32(33,34)35/h2-13,18,30,36H,14-17,19-21H2,1H3,(H,40,41)
InChIKeyDZAPAYZIZLKIOF-UHFFFAOYSA-N
XLogP4.69
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.70
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid (CID 66870517) is (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid is Cc1cc(COc2ccc(S(=O)(=O)NCC(C(=O)O)N3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cc2)c2ccccc2n1.
What is the InChIKey of (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is DZAPAYZIZLKIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O5S/c1-22-18-24(28-4-2-3-5-29(28)37-22)21-44-26-10-12-27(13-11-26)45(42,43)36-19-30(31(40)41)39-16-14-38(15-17-39)20-23-6-8-25(9-7-23)32(33,34)35/h2-13,18,30,36H,14-17,19-21H2,1H3,(H,40,41).
What are the key properties of (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid?
(2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 642.70 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 66870517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).